13.  Quantitative Structure - Odor Relationships of Some Nitro-benzenic Musks

Authors: D.I. Hadaruga, N.G. Hadaruga, S. Muresan


Abstract:

Semi-quantitative structure-odor relationships were obtained for a set of 47 nitro-musk compounds. The distance, D [], between the substituents from the positions 2 and 6 of the Y-substituted benzene ring and the non-overlapping volume [3] between the molecules, evaluated using the Monte Carlo Difference (MCD) method, were used as steric parameters. The difference between the HOMO and LUMO energies, ΔE [eV], was considered as electronic parameter. The multivariate analysis and correlational models obtained suggest that the steric factors are important for the musk odor activity (in this Y-substituted benzene series).


Keywords: QSAR, odorants, musk odor, steric and electronic descriptors, MCD, multivariate analysis, PCA

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